2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile

C34H30FN5O5 — CID 169419337

About 2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile

2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile (PubChem CID 169419337) has the molecular formula C34H30FN5O5 and a molecular weight of 607.64 g/mol. Its IUPAC name is 2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile
• PubChem CID: 169419337
• Molecular Formula: C34H30FN5O5
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.22
• IUPAC Name: 2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile
• SMILES: COc1cc2ccc1CNC(=O)COc1cccc(c1)-c1ccc(F)c(c1)C(=O)N[C@@H]1CN(c3cc(C#N)ccn3)CC[C@@H]1O2
• InChI: InChI=1S/C34H30FN5O5/c1-43-31-16-26-7-5-24(31)18-38-33(41)20-44-25-4-2-3-22(14-25)23-6-8-28(35)27(15-23)34(42)39-29-19-40(12-10-30(29)45-26)32-13-21(17-36)9-11-37-32/h2-9,11,13-16,29-30H,10,12,18-20H2,1H3,(H,38,41)(H,39,42)/t29-,30+/m1/s1
• InChIKey: APIFIYUQFDSJGU-IHLOFXLRSA-N
• XLogP: 4.23
• TPSA: 125.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile?

The IUPAC name of 2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile (CID 169419337) is 2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile.

What is the SMILES notation for 2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile?

The canonical SMILES for 2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile is COc1cc2ccc1CNC(=O)COc1cccc(c1)-c1ccc(F)c(c1)C(=O)N[C@@H]1CN(c3cc(C#N)ccn3)CC[C@@H]1O2.

What is the InChIKey of 2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile?

The InChIKey is APIFIYUQFDSJGU-IHLOFXLRSA-N. The full InChI is InChI=1S/C34H30FN5O5/c1-43-31-16-26-7-5-24(31)18-38-33(41)20-44-25-4-2-3-22(14-25)23-6-8-28(35)27(15-23)34(42)39-29-19-40(12-10-30(29)45-26)32-13-21(17-36)9-11-37-32/h2-9,11,13-16,29-30H,10,12,18-20H2,1H3,(H,38,41)(H,39,42)/t29-,30+/m1/s1.

What are the key properties of 2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile?

2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile has a molecular weight of 607.64 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,8R)-12-fluoro-27-methoxy-10,23-dioxo-2,21-dioxa-6,9,24-triazapentacyclo[24.2.2.111,15.116,20.03,8]dotriaconta-1(28),11,13,15(32),16(31),17,19,26,29-nonaen-6-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 169419337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).